N4-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 611770
• Molecular Formular: C16H16N8
• Molecular Mass: 320.35184
• Monoisotopic Mass: 320.14979255
• SMILES: c1(nc(nc2c1cn[nH]2)N)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: Nc1nc(NC(c2ccccc2)Cn2cncc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C16H16N8/c17-16-21-14(12-8-19-23-15(12)22-16)20-13(9-24-7-6-18-10-24)11-4-2-1-3-5-11/h1-8,10,13H,9H2,(H4,17,19,20,21,22,23)
• InChIKey: FKBYDYMCUDQZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[2-(imidazol-1-yl)-1-phenylethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.657708
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.15370412
• LogD (pH = 7.4): 0.6807099
• Log P: 1.3485222
• Molar Refractivity: 94.067 cm^3
• Polarizability: 34.068043 Å^3
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.85
• LOG S: -3.12
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 5